Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study
عنوان مقاله: Investigation of Chemical Properties in Fullerene Derivatives of Atenolol Drug: A DFT Study
شناسه ملی مقاله: JR_IJNC-2-3_002
منتشر شده در شماره ۳ دوره ۲ فصل Autumn در سال 1394
شناسه ملی مقاله: JR_IJNC-2-3_002
منتشر شده در شماره ۳ دوره ۲ فصل Autumn در سال 1394
مشخصات نویسندگان مقاله:
Nastaran Maddah Zadeh Darini - Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IRAN
Roya Ahmadi - Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IRAN
خلاصه مقاله:
Nastaran Maddah Zadeh Darini - Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IRAN
Roya Ahmadi - Department of Chemistry, Faculty of science, Islamic Azad University, Yadegar-e-Emam Branch, Tehran, IRAN
In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions of linking. The properties such as energetic levels and stability, HOMO and LUMO levels, chemical hardness, chemical potential and electrophilicity values were studied.
کلمات کلیدی: Atenolol, Fullerenes, NBO, NMR
صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/792634/